GENERAL INFO

Title: 000280829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15F3N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -910.364761951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6873 6.9875 -1.5044 7.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8668 -92.3656 -94.8921 -13.0574 3.0551 -0.3173

JOB |

Energies

Energy Value Units
SCF Done: -910.364731912 Eh
Zero-point correction 0.239440 Eh
Thermal correction to Energy 0.258503 Eh
Thermal correction to Enthalpy 0.259447 Eh
Thermal correction to Gibbs Free Energy 0.186893 Eh
Sum of electronic and zero-point Energies -910.125291 Eh
Sum of electronic and thermal Energies -910.106229 Eh
Sum of electronic and thermal Enthalpies -910.105285 Eh
Sum of electronic and thermal Free Energies -910.177839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9323 -6.8682 1.7393 7.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9797 -91.3490 -95.0795 13.1447 -3.6241 -0.1283

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